Re: [Phonopy-users] Create FORCE_SETS

[Manish K. <man...@gm...>]

Dear Researcher,
Vaspdfpt (copying SPOSCAR to POSCAR) will produce FORCE_CONSTANTS.

To produce force set, you have to run all generated poscars in different
folders. INCAR is different from vaspdfpt. Example is provided in the
website.

On Wed, Nov 20, 2019, 8:32 AM 仲村優華 <yuk...@gm...> wrote:

> Dear Phonopy Users,
>
> I started to use phonopy for reserch characteristics of thermoelectric
> materials.
>
> I have difficulty of creating FORCE_SETS with use of VASP output.
> * Example/NaCl-VASPdfpt goes successfully.
>
> To obtain supercells(2×2×2)
> % phonopy -d --dim="2 2 2"
> The output is a file named "phonopy_disp.yaml".
>
> Then,I tried 2 ways to obtain FORCE_SETS.
> 1)% phonopy --f vasprun.xml
>   or
>   % phonopy --fc vasprun.xml
>   shows the error as below:
>   "Number of files to be read(1) don't match to number of displacements(8)
> in phonopy_disp.yaml"
>
> 2)To rename SPOCAR POSCAR
>   % phonopy --f vasprun.xml
>   shows the error as below:
>   "vasprun.xml does not contain necessary information"
>
> I ran through archived email and pages such as "VASP-DFPT & phonopy
> calculation".
> I'm afraid I may overlook information,though I am stuck.
>
> Should I edit a file? Or did I input a wrong command?
> If there are any other particular points, please point them out.
>
> ****
> Eventually I would like to calculate their Grüneisen parameter and lattice
> thermal conductivity.
> So I must use phono3py.
> However,I've been also having trouble with its install.
> As Prof.Togo already mentioned, the better way to install phono3py is via
> conda.
> But I installed other packages via pip,which often seems to conflict with
> conda.
> So first I am going to complete calculations with phonopy,then to install
> phono3py.
> ****
>
> Best Regards,
> Yuka Nakamura
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